[Wien] issue in optimised RKmax and kpoint value in Li containing system
Muhammad Shahzad Yasin
m_shahzad1981 at yahoo.com
Wed Feb 21 18:00:51 CET 2018
Dear Sir,
I saw your few replies but could not find the similar email.
Thanks for your detailed reply for my case.
Okay sir I will follow your advice regarding the convergence test. Previously I was focusing on the ENE convergence only.
My system has some free parameters and I need to optimize them.
My concern now is:
Should first I fix the RKmx and k-point for -fc convergence and then do a full structure optimization or vice versa?
As the structure is tetragonal and taking time on the i3 system.
Regards,
Ph.D ScholarM.Shahzad Amin
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